ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate

C15H16BrNO3 — CID 105422076

IUPACethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1cc(Br)ccc1OC
InChIInChI=1S/C15H16BrNO3/c1-3-20-15(18)13-5-4-8-17(13)10-11-9-12(16)6-7-14(11)19-2/h4-9H,3,10H2,1-2H3
InChIKeyNLULEWSZGCHMRL-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.48
Rot. Bonds5

About ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate

ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate (PubChem CID 105422076) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
PubChem CID105422076
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Nameethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1cc(Br)ccc1OC
InChIInChI=1S/C15H16BrNO3/c1-3-20-15(18)13-5-4-8-17(13)10-11-9-12(16)6-7-14(11)19-2/h4-9H,3,10H2,1-2H3
InChIKeyNLULEWSZGCHMRL-UHFFFAOYSA-N
XLogP3.48
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422122
ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421975
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 102604440
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 66402900
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537102
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylethanamine
CID 79102049
ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422091
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrole-2-carboxylate
CID 102668753
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate (CID 105422076) is ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1cc(Br)ccc1OC.
What is the InChIKey of ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate?
The InChIKey is NLULEWSZGCHMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-3-20-15(18)13-5-4-8-17(13)10-11-9-12(16)6-7-14(11)19-2/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105422076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).